dodine_CONF817_octanol

Title:	dodine_CONF817_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401757
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H29N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
dodine_CONF817_octanol
N	-1.424579	3.658780	0.114387
N	-2.047414	5.588770	1.330174
N	0.030612	5.426678	0.348593
C	-1.064476	-3.045297	-0.514108
C	-0.242678	-4.133187	0.173572
C	-1.019543	-1.692864	0.186678
C	1.255810	-3.857041	0.279049
C	-1.956333	-0.663739	-0.434953
C	1.954497	-3.713402	-1.069510
C	-1.905845	0.689891	0.262612
C	3.477392	-3.669390	-0.977462
C	-2.835546	1.723841	-0.358740
C	4.033340	-2.457089	-0.239000
C	-2.741483	3.097165	0.291369
C	5.554695	-2.423544	-0.235697
C	-1.188081	4.824349	0.582156
H	-2.104988	-3.382487	-0.566170
H	-0.740923	-2.928522	-1.553576
H	-0.389613	-5.077699	-0.360785
H	-0.643971	-4.293047	1.179743
H	0.001455	-1.297514	0.173652
H	-1.277832	-1.825554	1.243716
H	1.720594	-4.682293	0.829353
H	1.425751	-2.964256	0.887415
H	-1.702819	-0.535325	-1.493252
H	-2.982416	-1.047858	-0.415589
H	1.666119	-4.555888	-1.707397
H	1.600869	-2.813354	-1.583414
H	-2.165207	0.563070	1.320199
H	-0.880095	1.068758	0.245636
H	3.893257	-3.684090	-1.990414
H	3.835978	-4.584302	-0.491972
H	-3.870399	1.374061	-0.286371
H	-2.618568	1.820916	-1.427768
H	3.672588	-2.447319	0.793138
H	3.648588	-1.543419	-0.703809
H	-3.524837	3.735509	-0.146340
H	-3.008158	2.993902	1.354785
H	5.937346	-1.552763	0.299108
H	5.970143	-3.311292	0.246117
H	5.954435	-2.385609	-1.251390
H	-1.890372	6.584207	1.335626
H	-3.024101	5.346662	1.295526
H	0.367466	6.036586	1.078212
H	0.739754	4.784016	0.032792

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C16	1.278002
N1	C14	1.442557
N2	C16	1.371978
N2	H42	1.007763
N2	H43	1.006844
N3	H44	1.008862
N3	H45	1.007783
N3	C16	1.379335
C4	H18	1.094905
C4	H17	1.095022
C4	C6	1.523875
C4	C5	1.527010
C5	H20	1.094976
C5	H19	1.095094
C5	C7	1.527366
C6	H22	1.096198
C6	C8	1.524172
C6	H21	1.094947
C7	H24	1.093643
C7	H23	1.095399
C7	C9	1.525584
C8	H26	1.095796
C8	H25	1.095790
C8	C10	1.523634
C9	H28	1.095097
C9	C11	1.526309
C9	H27	1.095374
C10	H29	1.096286
C10	H30	1.093614
C10	C12	1.522982
C11	H31	1.095094
C11	H32	1.096060
C11	C13	1.524493
C12	H33	1.094762
C12	C14	1.522336
C12	H34	1.095136
C13	C15	1.521728
C13	H36	1.094931
C13	H35	1.093410
C14	H37	1.101234
C14	H38	1.101196
C15	H41	1.092183
C15	H39	1.091191
C15	H40	1.092171

Solvation input


CPCM Dielectric	-0.02283790Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-677.23174144	Eh
Nuclear Repulsion	1076.31122966	Eh
Electronic Energy	-1753.54297110	Eh
One Electron Energy	-3051.34065583	Eh
Two Electron Energy	1297.79768473	Eh
Potential Energy	-1351.01390320	Eh
Kinetic Energy	673.78216176	Eh
Virial Ratio	2.00511973
Dispersion correction	-0.015733043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.83163	-9.13879	-0.30716
y	-19.34121	20.73364	1.39243
z	-1.40318	2.23050	0.82732
μ [Debye]			4.19025

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23174144	Eh
Final Single Point Energy	-677.24747448
CPCM Dielectric	-0.0228379	Eh
Nuclear Repulsion	1076.31122966	Eh
Dispersion correction	-0.015733043	Eh

Report data

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